Dear all,
I am running one REMD simulation with 65 replicas. I am using
130 cores for the simulation. I am getting the following error.
Fatal error:
Your choice of number of MPI ranks and amount of resources results in using
16
OpenMP threads per rank, which is most likely inefficient. The optimum is
usually between 1 and 6 threads per rank. If you want to run with this
setup,
specify the -ntomp option. But we suggest to change the number of MPI ranks.
when I am using -ntomp option ...it is throwing another error
Fatal error:
Setting the number of thread-MPI ranks is only supported with thread-MPI and
GROMACS was compiled without thread-MPI
while GROMACS is compiled with threated-MPI...
plerase help me in this regard.
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